GR 159897   Click here for help

GtoPdb Ligand ID: 2115

Synonyms: GR-159,897 | GR-159897 | GR159897
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 64.54
Molecular weight 414.18
XLogP 3.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1(CCN(CC1)CCc1c[nH]c2c1cc(F)cc2)CS(=O)c1ccccc1
Isomeric SMILES COC1(CCN(CC1)CCc1c[nH]c2c1cc(F)cc2)C[S@@](=O)c1ccccc1
InChI InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3/t29-/m1/s1
InChI Key BANYJBHWTOJQDU-GDLZYMKVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulfinyl]methyl]piperidin-1-yl]ethyl]-1H-indole
Synonyms Click here for help
GR-159,897 | GR-159897 | GR159897
Database Links Click here for help
CAS Registry No. 158848-32-9 (source: Scifinder)
ChEMBL Ligand CHEMBL2110370
GtoPdb PubChem SID 135650314
PubChem CID 9953599
Search Google for chemical match using the InChIKey BANYJBHWTOJQDU-GDLZYMKVSA-N
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Wikipedia GR-159,897

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Tocris
GR 159897
Cat. No. 1274